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Currently, if a molecule is included as a solvent but isn't in any solvation shells, it will not be included in various dataframes and dictionaries that tabulate results. This leads to an unpredictable API where I cannot be certain if retrieving a value will work until I know the results.
e.g.
solute=# create solutesolute.run()
solute.coordination.coordination_numbers["A_SOLVENT"] # will this error or not?
The text was updated successfully, but these errors were encountered:
Currently, if a molecule is included as a solvent but isn't in any solvation shells, it will not be included in various dataframes and dictionaries that tabulate results. This leads to an unpredictable API where I cannot be certain if retrieving a value will work until I know the results.
e.g.
The text was updated successfully, but these errors were encountered: